Results 241 to 250 of about 8,236,922 (283)
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Verification of the Structural Alerts for Michael Acceptors
Chemical Research in Toxicology, 2007A diverse series of polarized alpha,beta-unsaturated and related compounds were evaluated for reactivity with a spectrophotometric assay using the sulfhydryl group in the form of the cysteine residue of the tripeptide GSH as a model nucleophile. The reactive end point (RC 50) calculations were compared to previously described structural alerts based on
T Wayne, Schultz +3 more
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Chemical Research in Toxicology, 2020
Structural alerts are a simple and easy way to identify toxic compounds being widely used in environmental toxicology research and drug discovery.
Hong-Bin Yang +4 more
semanticscholar +1 more source
Structural alerts are a simple and easy way to identify toxic compounds being widely used in environmental toxicology research and drug discovery.
Hong-Bin Yang +4 more
semanticscholar +1 more source
Is There Enough Evidence to Classify Cycloalkyl Amine Substituents as Structural Alerts?
Biochemical Pharmacology, 2020Basic amine substituents provide several pharmacokinetic benefits relative to acidic and neutral functional groups, and have been extensively utilized as substituents of choice in drug design.
A. Kalgutkar, James P. Driscoll
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Physicochemical Properties and Structural Alerts
, 2018L. Fisk, N. Greene, R. Naven
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Structural Alerts of Mutagens and Carcinogens
Current Computer Aided-Drug Design, 2006This paper summarizes the evidence on the Structural Alerts of mutagenicity and carcinogenicity. The Structural Alerts are molecular substructures or reactive groups that are related to the carcinogenic and mutagenic properties of the chemicals, and represent a sort of "codification" of a long series of studies aimed at highlighting the mechanisms of ...
Romualdo Benigni, Cecilia Bossa
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Chemical Research in Toxicology
Over the past 60 years, drug-induced liver injury (DILI) has played a key role in the withdrawal of marketed drugs due to safety concerns. Early prediction of DILI is crucial for developing safer pharmaceuticals, yet current in vitro and in vivo testing ...
Hillul Chutia +3 more
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Over the past 60 years, drug-induced liver injury (DILI) has played a key role in the withdrawal of marketed drugs due to safety concerns. Early prediction of DILI is crucial for developing safer pharmaceuticals, yet current in vitro and in vivo testing ...
Hillul Chutia +3 more
semanticscholar +1 more source
Journal of Applied Toxicology, 2019
Drug‐induced rhabdomyolysis (DIR) is a serious adverse reaction and can be fatal. In the present study, we focused on the modeling and understanding of the molecular basis of DIR of small molecule drugs. A series of machine‐learning models were developed
Xueyan Cui +4 more
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Drug‐induced rhabdomyolysis (DIR) is a serious adverse reaction and can be fatal. In the present study, we focused on the modeling and understanding of the molecular basis of DIR of small molecule drugs. A series of machine‐learning models were developed
Xueyan Cui +4 more
semanticscholar +1 more source
Brain structures and receptors involved in alertness
Sleep Medicine, 2005Transitions between sleep and wakefulness are regulated by complex neurobiological mechanisms, which ultimately can be delineated as oscillations between two opponent processes--one promoting sleep and the other promoting wakefulness. The suprachiasmatic nuclei (SCN) provide temporal organization to the sleep-wake cycle through arousal mechanisms that ...
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Azaindolines: derisking the indoline structural alert
Tetrahedron Letters, 2012Abstract 4-Substitued azaindolines, which are isosteres of indolines, are useful synthetic building blocks that reduce the risk of bioactivation induced idiosyncratic toxicity have been prepared. Multigram routes to 2,3-dihydro-1H-pyrrolo[2,3-c]pyridine-4-triflate 16, 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile 20 and 4-chloro-2,3-dihydro-1H-
Eugene L. Piatnitski Chekler +6 more
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Toxicology and Applied Pharmacology, 2007
Prevention of environmentally induced cancers is a major health problem of which solutions depend on the rapid and accurate screening of potential chemical hazards. Lately, theoretical approaches such as the one proposed here - Quantitative Structure-Activity Relationship (QSAR) - are increasingly used for assessing the risks of environmental chemicals,
Aliuska Morales, Helguera +3 more
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Prevention of environmentally induced cancers is a major health problem of which solutions depend on the rapid and accurate screening of potential chemical hazards. Lately, theoretical approaches such as the one proposed here - Quantitative Structure-Activity Relationship (QSAR) - are increasingly used for assessing the risks of environmental chemicals,
Aliuska Morales, Helguera +3 more
openaire +2 more sources